GENERAL INFO

Title: 000096760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -992.307128513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 -0.1047 -0.3011 0.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6164 -135.5800 -133.5759 9.1055 2.3614 4.0787

JOB |

Energies

Energy Value Units
SCF Done: -992.307151437 Eh
Zero-point correction 0.303817 Eh
Thermal correction to Energy 0.323390 Eh
Thermal correction to Enthalpy 0.324334 Eh
Thermal correction to Gibbs Free Energy 0.253236 Eh
Sum of electronic and zero-point Energies -992.003334 Eh
Sum of electronic and thermal Energies -991.983762 Eh
Sum of electronic and thermal Enthalpies -991.982818 Eh
Sum of electronic and thermal Free Energies -992.053915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6241 0.3007 0.1681 0.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7066 -130.0738 -138.9254 -9.0761 2.9767 1.3655

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